REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3chx_1_C DATA FIRST_RESID 18 DATA SEQUENCE IVDLRGMWVG VAGLNIFYLI VRIYEQIYGW RAGLDSFAPE FQTYWLSILW DATA SEQUENCE TEIPLELVSG LALAGWLWKT RDRNVDAVAP REELRRHVVL VEWLVVYAVA DATA SEQUENCE IYWGASFFTE QDGTWHMTVI RDTDFTPSHI IEFYMSYPIY SIMAVGAFFY DATA SEQUENCE AKTRIPYFA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 I HA 0.000 nan 4.170 nan 0.000 0.288 18 I C 0.000 176.120 176.117 0.005 0.000 1.063 18 I CA 0.000 61.303 61.300 0.005 0.000 1.566 18 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 19 V N 3.334 123.256 119.914 0.012 0.000 6.026 19 V HA -0.111 4.010 4.120 0.001 0.000 0.960 19 V C -0.183 175.930 176.094 0.033 0.000 2.659 19 V CA 0.815 63.123 62.300 0.014 0.000 4.986 19 V CB -0.911 30.917 31.823 0.008 0.000 0.110 19 V HN 1.027 nan 8.190 nan 0.000 0.679 20 D N -0.180 120.245 120.400 0.041 0.000 10.624 20 D HA -0.178 4.462 4.640 0.001 0.000 0.341 20 D C 0.256 176.595 176.300 0.065 0.000 2.887 20 D CA 1.882 55.917 54.000 0.059 0.000 2.462 20 D CB 0.057 40.903 40.800 0.077 0.000 1.048 20 D HN 0.552 nan 8.370 nan 0.000 0.880 21 L N 1.104 122.373 121.223 0.077 0.000 2.783 21 L HA 0.503 4.843 4.340 0.001 0.000 0.205 21 L C 0.815 177.750 176.870 0.107 0.000 1.985 21 L CA -0.976 53.915 54.840 0.085 0.000 2.546 21 L CB 0.230 42.341 42.059 0.086 0.000 2.829 21 L HN 0.258 nan 8.230 nan 0.000 0.614 22 R N 0.836 121.413 120.500 0.129 0.000 2.429 22 R HA 0.113 4.453 4.340 0.001 0.000 0.302 22 R C 0.827 177.245 176.300 0.196 0.000 1.268 22 R CA 0.102 56.294 56.100 0.153 0.000 1.090 22 R CB 0.122 30.518 30.300 0.160 0.000 1.102 22 R HN 0.734 nan 8.270 nan 0.000 0.522 23 G N 2.095 111.003 108.800 0.180 0.000 2.744 23 G HA2 -0.165 3.796 3.960 0.001 0.000 0.211 23 G HA3 -0.165 3.796 3.960 0.001 0.000 0.211 23 G C 1.118 176.145 174.900 0.213 0.000 1.143 23 G CA -0.027 45.198 45.100 0.207 0.000 0.788 23 G HN 0.472 nan 8.290 nan 0.000 0.534 24 M N -1.056 118.648 119.600 0.173 0.000 2.619 24 M HA 0.144 4.625 4.480 0.001 0.000 0.251 24 M C 1.871 178.237 176.300 0.109 0.000 1.106 24 M CA 0.072 55.436 55.300 0.107 0.000 1.086 24 M CB -0.060 32.579 32.600 0.065 0.000 1.465 24 M HN 0.451 nan 8.290 nan 0.000 0.506 25 W N 0.921 122.237 121.300 0.027 0.000 2.207 25 W HA -0.288 4.372 4.660 0.001 0.000 0.321 25 W C 2.020 178.540 176.519 0.002 0.000 1.202 25 W CA 2.293 59.648 57.345 0.018 0.000 1.151 25 W CB -0.581 28.894 29.460 0.026 0.000 1.175 25 W HN -0.102 nan 8.180 nan 0.000 0.461 26 V N 1.629 121.904 119.914 0.601 0.000 2.363 26 V HA -0.321 3.800 4.120 0.001 0.000 0.254 26 V C 2.183 178.338 176.094 0.102 0.000 1.074 26 V CA 1.899 64.439 62.300 0.400 0.000 1.069 26 V CB -2.242 29.734 31.823 0.256 0.000 0.659 26 V HN 0.528 nan 8.190 nan 0.000 0.455 27 G N 0.103 108.929 108.800 0.042 0.000 2.800 27 G HA2 -0.146 3.814 3.960 0.001 0.000 0.190 27 G HA3 -0.146 3.814 3.960 0.001 0.000 0.190 27 G C 1.491 176.328 174.900 -0.105 0.000 1.468 27 G CA 1.285 46.344 45.100 -0.068 0.000 0.840 27 G HN 0.265 nan 8.290 nan 0.000 0.588 28 V N 1.905 121.758 119.914 -0.101 0.000 2.242 28 V HA -0.330 3.791 4.120 0.001 0.000 0.257 28 V C 3.344 179.347 176.094 -0.151 0.000 1.073 28 V CA 3.018 65.254 62.300 -0.108 0.000 1.058 28 V CB -1.470 30.291 31.823 -0.104 0.000 0.664 28 V HN 0.702 nan 8.190 nan 0.000 0.451 29 A N 0.520 123.193 122.820 -0.244 0.000 1.837 29 A HA -0.173 4.147 4.320 0.001 0.000 0.216 29 A C 2.441 179.921 177.584 -0.174 0.000 1.210 29 A CA 2.291 54.143 52.037 -0.309 0.000 0.632 29 A CB -1.668 16.930 19.000 -0.671 0.000 0.843 29 A HN 0.727 nan 8.150 nan 0.000 0.448 30 G N -1.294 107.438 108.800 -0.114 0.000 2.591 30 G HA2 -0.105 3.855 3.960 0.001 0.000 0.218 30 G HA3 -0.105 3.855 3.960 0.001 0.000 0.218 30 G C 1.153 175.988 174.900 -0.109 0.000 1.113 30 G CA 1.247 46.316 45.100 -0.052 0.000 0.740 30 G HN 0.407 nan 8.290 nan 0.000 0.569 31 L N -0.325 120.806 121.223 -0.153 0.000 2.783 31 L HA 0.238 4.579 4.340 0.001 0.000 0.174 31 L C 2.019 178.785 176.870 -0.174 0.000 1.235 31 L CA 0.692 55.388 54.840 -0.240 0.000 0.862 31 L CB -1.233 40.674 42.059 -0.253 0.000 1.249 31 L HN 0.019 nan 8.230 nan 0.000 0.518 32 N N 0.889 119.521 118.700 -0.114 0.000 2.144 32 N HA -0.263 4.477 4.740 0.001 0.000 0.195 32 N C 1.812 177.296 175.510 -0.043 0.000 1.006 32 N CA 2.054 55.079 53.050 -0.042 0.000 0.880 32 N CB -0.168 38.334 38.487 0.024 0.000 1.018 32 N HN 0.440 nan 8.380 nan 0.000 0.443 33 I N -0.440 120.106 120.570 -0.040 0.000 2.277 33 I HA -0.211 3.959 4.170 0.001 0.000 0.243 33 I C 2.126 178.241 176.117 -0.003 0.000 1.094 33 I CA 0.408 61.698 61.300 -0.016 0.000 1.393 33 I CB -0.264 37.723 38.000 -0.021 0.000 1.078 33 I HN 0.009 nan 8.210 nan 0.000 0.417 34 F N 1.316 121.158 119.950 -0.179 0.000 2.015 34 F HA -0.393 4.134 4.527 0.001 0.000 0.297 34 F C 2.528 178.198 175.800 -0.216 0.000 1.141 34 F CA 2.017 59.886 58.000 -0.217 0.000 1.192 34 F CB -0.786 38.021 39.000 -0.322 0.000 0.957 34 F HN -0.027 nan 8.300 nan 0.000 0.491 35 Y N -0.137 120.235 120.300 0.119 0.000 2.040 35 Y HA -0.379 4.172 4.550 0.001 0.000 0.275 35 Y C 2.446 178.178 175.900 -0.280 0.000 1.171 35 Y CA 1.127 59.041 58.100 -0.310 0.000 1.123 35 Y CB -0.596 37.062 38.460 -1.337 0.000 0.963 35 Y HN 0.300 nan 8.280 nan 0.000 0.493 36 L N 0.728 121.899 121.223 -0.086 0.000 1.976 36 L HA -0.319 4.022 4.340 0.001 0.000 0.223 36 L C 2.107 179.051 176.870 0.122 0.000 1.081 36 L CA 1.881 56.782 54.840 0.101 0.000 0.784 36 L CB -1.130 40.986 42.059 0.096 0.000 0.896 36 L HN 0.279 nan 8.230 nan 0.000 0.438 37 I N -1.301 119.291 120.570 0.037 0.000 2.113 37 I HA -0.396 3.775 4.170 0.001 0.000 0.242 37 I C 2.373 178.530 176.117 0.067 0.000 1.064 37 I CA 1.841 63.153 61.300 0.020 0.000 1.320 37 I CB -0.595 37.353 38.000 -0.087 0.000 1.028 37 I HN 0.183 nan 8.210 nan 0.000 0.406 38 V N 0.865 120.771 119.914 -0.013 0.000 2.439 38 V HA -0.324 3.796 4.120 0.001 0.000 0.253 38 V C 2.551 178.848 176.094 0.337 0.000 1.074 38 V CA 2.209 64.545 62.300 0.061 0.000 1.076 38 V CB -0.942 30.898 31.823 0.030 0.000 0.664 38 V HN 0.432 nan 8.190 nan 0.000 0.461 39 R N 0.248 120.981 120.500 0.388 0.000 2.115 39 R HA 0.026 4.367 4.340 0.001 0.000 0.226 39 R C 1.896 178.369 176.300 0.289 0.000 1.100 39 R CA 1.433 57.789 56.100 0.426 0.000 0.980 39 R CB -0.548 30.023 30.300 0.451 0.000 0.875 39 R HN 0.515 nan 8.270 nan 0.000 0.445 40 I N -0.400 120.315 120.570 0.242 0.000 2.193 40 I HA -0.245 3.925 4.170 0.001 0.000 0.240 40 I C 1.897 178.157 176.117 0.238 0.000 1.084 40 I CA 1.287 62.700 61.300 0.188 0.000 1.365 40 I CB -0.469 37.615 38.000 0.140 0.000 1.064 40 I HN 0.168 nan 8.210 nan 0.000 0.410 41 Y N 2.562 122.959 120.300 0.161 0.000 2.241 41 Y HA -0.313 4.238 4.550 0.001 0.000 0.286 41 Y C 2.357 178.516 175.900 0.430 0.000 1.166 41 Y CA 2.060 60.311 58.100 0.253 0.000 1.203 41 Y CB -0.430 38.153 38.460 0.205 0.000 0.977 41 Y HN 0.391 nan 8.280 nan 0.000 0.529 42 E N -0.832 119.740 120.200 0.620 0.000 2.481 42 E HA -0.156 4.195 4.350 0.001 0.000 0.195 42 E C 1.835 178.547 176.600 0.187 0.000 1.047 42 E CA 0.704 57.504 56.400 0.666 0.000 0.867 42 E CB -0.171 29.952 29.700 0.705 0.000 0.858 42 E HN 0.451 nan 8.360 nan 0.000 0.513 43 Q N 1.267 121.151 119.800 0.141 0.000 2.096 43 Q HA 0.016 4.356 4.340 0.001 0.000 0.197 43 Q C 1.647 177.714 176.000 0.112 0.000 0.964 43 Q CA 1.335 57.182 55.803 0.075 0.000 0.838 43 Q CB 0.021 28.812 28.738 0.088 0.000 0.906 43 Q HN 0.418 nan 8.270 nan 0.000 0.444 44 I N -0.831 119.735 120.570 -0.008 0.000 3.527 44 I HA -0.209 3.962 4.170 0.001 0.000 0.210 44 I C 1.626 177.644 176.117 -0.165 0.000 1.029 44 I CA 0.662 61.862 61.300 -0.167 0.000 1.433 44 I CB -0.745 36.974 38.000 -0.468 0.000 1.300 44 I HN 0.142 nan 8.210 nan 0.000 0.418 45 Y N 1.505 121.705 120.300 -0.166 0.000 2.024 45 Y HA -0.342 4.209 4.550 0.001 0.000 0.257 45 Y C 2.561 178.252 175.900 -0.348 0.000 1.233 45 Y CA 1.927 59.946 58.100 -0.134 0.000 1.087 45 Y CB -1.820 36.635 38.460 -0.009 0.000 0.905 45 Y HN 0.405 nan 8.280 nan 0.000 0.503 46 G N -2.277 106.002 108.800 -0.868 0.000 2.475 46 G HA2 -0.287 3.674 3.960 0.001 0.000 0.220 46 G HA3 -0.287 3.674 3.960 0.001 0.000 0.220 46 G C 0.748 175.408 174.900 -0.399 0.000 1.125 46 G CA 0.839 44.974 45.100 -1.608 0.000 0.755 46 G HN 0.508 nan 8.290 nan 0.000 0.565 47 W N 0.634 121.712 121.300 -0.370 0.000 2.817 47 W HA 0.642 5.303 4.660 0.001 0.000 0.433 47 W C 0.982 177.452 176.519 -0.082 0.000 0.838 47 W CA -1.342 55.921 57.345 -0.136 0.000 2.356 47 W CB -0.141 29.252 29.460 -0.112 0.000 1.216 47 W HN 0.021 nan 8.180 nan 0.000 0.793 48 R N 0.071 120.583 120.500 0.019 0.000 2.606 48 R HA 0.269 4.609 4.340 0.001 0.000 0.066 48 R C 0.144 176.466 176.300 0.036 0.000 0.545 48 R CA 0.814 56.888 56.100 -0.042 0.000 0.768 48 R CB -0.478 29.761 30.300 -0.102 0.000 0.866 48 R HN 0.054 nan 8.270 nan 0.000 0.615 49 A N -1.463 121.413 122.820 0.093 0.000 3.512 49 A HA 0.118 4.438 4.320 0.001 0.000 0.183 49 A C 0.891 178.629 177.584 0.256 0.000 1.313 49 A CA 0.291 52.448 52.037 0.201 0.000 1.279 49 A CB -0.801 18.392 19.000 0.322 0.000 0.987 49 A HN 0.256 nan 8.150 nan 0.000 0.455 50 G N 0.461 109.313 108.800 0.087 0.000 3.375 50 G HA2 0.419 4.380 3.960 0.001 0.000 0.247 50 G HA3 0.419 4.380 3.960 0.001 0.000 0.247 50 G C 0.542 175.599 174.900 0.263 0.000 1.343 50 G CA 0.490 45.629 45.100 0.065 0.000 1.368 50 G HN 0.396 nan 8.290 nan 0.000 0.549 51 L N -0.481 120.919 121.223 0.295 0.000 2.667 51 L HA 0.343 4.684 4.340 0.001 0.000 0.232 51 L C 0.010 176.996 176.870 0.193 0.000 1.138 51 L CA 0.061 55.071 54.840 0.284 0.000 0.921 51 L CB 0.473 42.658 42.059 0.211 0.000 1.180 51 L HN 0.102 nan 8.230 nan 0.000 0.487 52 D N -1.357 119.112 120.400 0.116 0.000 2.726 52 D HA 0.024 4.664 4.640 0.001 0.000 0.203 52 D C 0.647 176.542 176.300 -0.674 0.000 1.297 52 D CA 0.183 54.116 54.000 -0.113 0.000 0.863 52 D CB 1.581 42.397 40.800 0.025 0.000 1.669 52 D HN -0.056 nan 8.370 nan 0.000 0.561 53 S N 2.089 117.138 115.700 -1.086 0.000 2.447 53 S HA -0.087 4.383 4.470 0.001 0.000 0.233 53 S C 1.571 175.611 174.600 -0.932 0.000 1.006 53 S CA 0.588 57.769 58.200 -1.699 0.000 0.957 53 S CB -0.325 62.206 63.200 -1.114 0.000 0.773 53 S HN 0.415 nan 8.310 nan 0.000 0.507 54 F N 2.041 121.809 119.950 -0.302 0.000 2.743 54 F HA 0.489 5.017 4.527 0.001 0.000 0.297 54 F C 1.497 177.258 175.800 -0.065 0.000 1.131 54 F CA -0.154 57.769 58.000 -0.129 0.000 1.426 54 F CB -0.262 38.685 39.000 -0.089 0.000 1.116 54 F HN 0.215 nan 8.300 nan 0.000 0.583 55 A N 1.132 123.987 122.820 0.059 0.000 2.415 55 A HA 0.327 4.647 4.320 0.001 0.000 0.309 55 A C -1.536 176.152 177.584 0.173 0.000 1.356 55 A CA -1.327 50.778 52.037 0.112 0.000 0.998 55 A CB -0.191 18.877 19.000 0.113 0.000 1.145 55 A HN 0.041 nan 8.150 nan 0.000 0.545 56 P HA -0.283 nan 4.420 nan 0.000 0.222 56 P C 0.791 178.217 177.300 0.210 0.000 1.155 56 P CA 1.967 65.159 63.100 0.154 0.000 0.890 56 P CB 0.137 31.899 31.700 0.102 0.000 0.790 57 E N -2.626 117.715 120.200 0.235 0.000 2.448 57 E HA -0.175 4.175 4.350 0.001 0.000 0.203 57 E C 1.533 178.365 176.600 0.387 0.000 1.046 57 E CA 0.671 57.250 56.400 0.299 0.000 0.871 57 E CB -0.864 29.004 29.700 0.281 0.000 0.790 57 E HN 0.397 nan 8.360 nan 0.000 0.545 58 F N 0.814 120.887 119.950 0.205 0.000 2.243 58 F HA 0.046 4.573 4.527 0.001 0.000 0.287 58 F C 1.574 177.532 175.800 0.264 0.000 1.067 58 F CA 0.713 58.877 58.000 0.273 0.000 1.304 58 F CB 0.214 39.332 39.000 0.198 0.000 1.087 58 F HN -0.185 nan 8.300 nan 0.000 0.513 59 Q N 0.065 120.110 119.800 0.409 0.000 2.387 59 Q HA 0.028 4.368 4.340 0.001 0.000 0.211 59 Q C 0.850 176.860 176.000 0.016 0.000 0.952 59 Q CA 1.076 56.994 55.803 0.190 0.000 0.957 59 Q CB -0.128 28.705 28.738 0.158 0.000 1.002 59 Q HN 0.622 nan 8.270 nan 0.000 0.502 60 T N -5.653 108.898 114.554 -0.005 0.000 3.434 60 T HA 0.030 4.381 4.350 0.001 0.000 0.279 60 T C 0.601 175.129 174.700 -0.287 0.000 0.955 60 T CA -0.259 61.724 62.100 -0.195 0.000 1.048 60 T CB -0.175 68.525 68.868 -0.281 0.000 1.186 60 T HN 0.218 nan 8.240 nan 0.000 0.485 61 Y N 1.035 121.314 120.300 -0.035 0.000 2.764 61 Y HA 0.455 5.006 4.550 0.001 0.000 0.350 61 Y C 0.482 176.332 175.900 -0.083 0.000 0.982 61 Y CA -1.051 56.874 58.100 -0.291 0.000 1.431 61 Y CB 0.292 38.620 38.460 -0.220 0.000 1.326 61 Y HN 0.457 nan 8.280 nan 0.000 0.550 62 W N -1.399 119.858 121.300 -0.071 0.000 4.543 62 W HA -0.134 4.527 4.660 0.001 0.000 0.156 62 W C 0.218 176.672 176.519 -0.109 0.000 3.469 62 W CA -0.084 57.232 57.345 -0.049 0.000 1.213 62 W CB -0.461 28.880 29.460 -0.199 0.000 2.047 62 W HN -0.087 nan 8.180 nan 0.000 0.454 63 L N 2.385 123.452 121.223 -0.261 0.000 2.651 63 L HA -0.146 4.194 4.340 0.001 0.000 0.236 63 L C 2.144 178.985 176.870 -0.049 0.000 1.173 63 L CA 1.456 56.179 54.840 -0.194 0.000 0.843 63 L CB -0.265 41.780 42.059 -0.024 0.000 0.964 63 L HN 0.067 nan 8.230 nan 0.000 0.454 64 S N 0.154 115.785 115.700 -0.114 0.000 2.371 64 S HA -0.023 4.447 4.470 0.001 0.000 0.224 64 S C 1.386 175.935 174.600 -0.085 0.000 1.029 64 S CA 0.391 58.541 58.200 -0.083 0.000 0.978 64 S CB -0.026 63.106 63.200 -0.114 0.000 0.833 64 S HN 0.412 nan 8.310 nan 0.000 0.466 65 I N 2.469 122.903 120.570 -0.227 0.000 3.309 65 I HA 0.100 4.271 4.170 0.001 0.000 0.287 65 I C 0.910 176.926 176.117 -0.169 0.000 1.221 65 I CA 0.387 61.528 61.300 -0.265 0.000 1.575 65 I CB -0.491 37.219 38.000 -0.484 0.000 1.254 65 I HN 0.376 nan 8.210 nan 0.000 0.600 66 L N -0.095 121.111 121.223 -0.029 0.000 2.678 66 L HA 0.178 4.518 4.340 0.001 0.000 0.187 66 L C 0.862 177.667 176.870 -0.109 0.000 1.073 66 L CA 0.199 54.998 54.840 -0.069 0.000 0.883 66 L CB 0.265 42.310 42.059 -0.023 0.000 1.501 66 L HN 0.224 nan 8.230 nan 0.000 0.488 67 W N 0.250 121.489 121.300 -0.100 0.000 3.377 67 W HA 0.232 4.893 4.660 0.001 0.000 0.277 67 W C 1.655 178.127 176.519 -0.079 0.000 1.311 67 W CA 0.203 57.501 57.345 -0.079 0.000 1.703 67 W CB -0.398 29.020 29.460 -0.071 0.000 1.095 67 W HN 0.009 nan 8.180 nan 0.000 0.715 68 T N -0.584 114.026 114.554 0.093 0.000 3.000 68 T HA -0.064 4.287 4.350 0.001 0.000 0.248 68 T C 1.731 176.417 174.700 -0.024 0.000 1.034 68 T CA 1.196 63.305 62.100 0.015 0.000 1.060 68 T CB 0.504 69.350 68.868 -0.036 0.000 0.983 68 T HN 0.345 nan 8.240 nan 0.000 0.482 69 E N 0.480 120.652 120.200 -0.047 0.000 2.162 69 E HA 0.070 4.421 4.350 0.001 0.000 0.193 69 E C 1.856 178.422 176.600 -0.057 0.000 0.953 69 E CA 0.235 56.604 56.400 -0.052 0.000 0.849 69 E CB -0.200 29.468 29.700 -0.054 0.000 0.810 69 E HN 0.178 nan 8.360 nan 0.000 0.470 70 I N 2.120 122.639 120.570 -0.086 0.000 2.179 70 I HA -0.097 4.073 4.170 0.001 0.000 0.242 70 I C -0.521 175.559 176.117 -0.061 0.000 1.088 70 I CA 0.534 61.780 61.300 -0.090 0.000 1.357 70 I CB -1.897 36.004 38.000 -0.166 0.000 1.051 70 I HN 0.081 nan 8.210 nan 0.000 0.409 71 P HA -0.190 nan 4.420 nan 0.000 0.213 71 P C 2.215 179.502 177.300 -0.022 0.000 1.176 71 P CA 1.599 64.689 63.100 -0.017 0.000 0.919 71 P CB -0.071 31.633 31.700 0.008 0.000 0.791 72 L N -0.505 120.702 121.223 -0.026 0.000 1.990 72 L HA -0.209 4.131 4.340 0.001 0.000 0.213 72 L C 1.782 178.628 176.870 -0.040 0.000 1.072 72 L CA 1.642 56.463 54.840 -0.033 0.000 0.755 72 L CB -1.372 40.662 42.059 -0.042 0.000 0.889 72 L HN 0.032 nan 8.230 nan 0.000 0.432 73 E N -0.051 120.119 120.200 -0.050 0.000 2.381 73 E HA -0.055 4.295 4.350 0.001 0.000 0.198 73 E C 1.136 177.709 176.600 -0.044 0.000 1.204 73 E CA 0.164 56.532 56.400 -0.055 0.000 0.998 73 E CB -0.038 29.627 29.700 -0.058 0.000 1.080 73 E HN 0.533 nan 8.360 nan 0.000 0.481 74 L N -1.787 119.417 121.223 -0.032 0.000 2.658 74 L HA 0.046 4.387 4.340 0.001 0.000 0.222 74 L C 1.854 178.719 176.870 -0.008 0.000 1.033 74 L CA 0.075 54.900 54.840 -0.025 0.000 0.949 74 L CB -0.079 41.965 42.059 -0.025 0.000 1.698 74 L HN 0.049 nan 8.230 nan 0.000 0.498 75 V N -0.559 119.352 119.914 -0.004 0.000 2.453 75 V HA -0.166 3.954 4.120 0.001 0.000 0.247 75 V C 2.391 178.497 176.094 0.021 0.000 1.048 75 V CA 2.379 64.686 62.300 0.011 0.000 1.049 75 V CB 0.464 32.290 31.823 0.006 0.000 0.672 75 V HN 0.414 nan 8.190 nan 0.000 0.457 76 S N 0.435 116.138 115.700 0.005 0.000 2.355 76 S HA -0.039 4.431 4.470 0.001 0.000 0.222 76 S C 1.943 176.565 174.600 0.036 0.000 1.031 76 S CA 1.240 59.448 58.200 0.014 0.000 0.993 76 S CB -0.845 62.339 63.200 -0.027 0.000 0.859 76 S HN 0.768 nan 8.310 nan 0.000 0.453 77 G N 2.254 111.056 108.800 0.005 0.000 2.491 77 G HA2 -0.199 3.762 3.960 0.001 0.000 0.218 77 G HA3 -0.199 3.762 3.960 0.001 0.000 0.218 77 G C 1.264 176.178 174.900 0.023 0.000 1.180 77 G CA 0.954 46.051 45.100 -0.006 0.000 0.774 77 G HN 0.460 nan 8.290 nan 0.000 0.562 78 L N 0.550 121.794 121.223 0.036 0.000 2.217 78 L HA 0.095 4.435 4.340 0.001 0.000 0.211 78 L C 3.356 180.312 176.870 0.143 0.000 1.107 78 L CA 0.571 55.454 54.840 0.072 0.000 0.783 78 L CB -0.636 41.454 42.059 0.052 0.000 0.919 78 L HN 0.309 nan 8.230 nan 0.000 0.442 79 A N 1.304 124.205 122.820 0.135 0.000 1.852 79 A HA -0.234 4.087 4.320 0.001 0.000 0.217 79 A C 2.152 179.927 177.584 0.318 0.000 1.215 79 A CA 1.786 53.933 52.037 0.184 0.000 0.641 79 A CB -0.813 18.267 19.000 0.134 0.000 0.838 79 A HN 0.277 nan 8.150 nan 0.000 0.450 80 L N -0.691 120.746 121.223 0.357 0.000 2.127 80 L HA -0.202 4.139 4.340 0.001 0.000 0.211 80 L C 3.049 180.258 176.870 0.565 0.000 1.089 80 L CA 1.991 57.142 54.840 0.519 0.000 0.757 80 L CB -2.148 40.227 42.059 0.527 0.000 0.899 80 L HN 0.506 nan 8.230 nan 0.000 0.434 81 A N 0.328 123.428 122.820 0.465 0.000 1.873 81 A HA -0.165 4.155 4.320 0.001 0.000 0.218 81 A C 2.451 180.363 177.584 0.546 0.000 1.193 81 A CA 2.125 54.555 52.037 0.655 0.000 0.629 81 A CB -1.190 17.996 19.000 0.309 0.000 0.826 81 A HN 0.426 nan 8.150 nan 0.000 0.447 82 G N -1.928 107.101 108.800 0.381 0.000 2.547 82 G HA2 -0.126 3.835 3.960 0.001 0.000 0.214 82 G HA3 -0.126 3.835 3.960 0.001 0.000 0.214 82 G C 1.267 176.404 174.900 0.395 0.000 1.254 82 G CA 0.954 46.256 45.100 0.336 0.000 0.817 82 G HN 0.613 nan 8.290 nan 0.000 0.551 83 W N 1.449 122.868 121.300 0.198 0.000 2.285 83 W HA -0.141 4.520 4.660 0.001 0.000 0.333 83 W C 2.343 178.957 176.519 0.158 0.000 1.290 83 W CA 1.758 59.199 57.345 0.161 0.000 1.234 83 W CB -0.962 28.593 29.460 0.158 0.000 1.154 83 W HN 0.100 nan 8.180 nan 0.000 0.463 84 L N 0.316 121.608 121.223 0.115 0.000 2.563 84 L HA -0.247 4.093 4.340 0.001 0.000 0.230 84 L C 2.170 178.936 176.870 -0.175 0.000 1.162 84 L CA 1.387 56.135 54.840 -0.155 0.000 0.812 84 L CB -0.806 41.338 42.059 0.141 0.000 0.935 84 L HN 0.437 nan 8.230 nan 0.000 0.451 85 W N 0.733 121.911 121.300 -0.202 0.000 2.916 85 W HA -0.057 4.604 4.660 0.001 0.000 0.289 85 W C 1.673 178.065 176.519 -0.211 0.000 1.036 85 W CA 0.159 57.334 57.345 -0.282 0.000 1.776 85 W CB -0.021 29.314 29.460 -0.208 0.000 1.176 85 W HN -0.170 nan 8.180 nan 0.000 0.534 86 K N 1.408 121.812 120.400 0.006 0.000 2.640 86 K HA -0.100 4.221 4.320 0.001 0.000 0.193 86 K C 1.120 177.600 176.600 -0.201 0.000 1.036 86 K CA 1.440 57.681 56.287 -0.077 0.000 0.962 86 K CB -1.055 31.548 32.500 0.173 0.000 0.791 86 K HN 0.318 nan 8.250 nan 0.000 0.491 87 T N -1.557 112.811 114.554 -0.309 0.000 3.293 87 T HA 0.154 4.504 4.350 0.001 0.000 0.276 87 T C 0.323 174.754 174.700 -0.449 0.000 1.003 87 T CA -0.806 61.091 62.100 -0.338 0.000 0.916 87 T CB 0.106 68.701 68.868 -0.455 0.000 1.134 87 T HN 0.098 nan 8.240 nan 0.000 0.530 88 R N 0.477 120.657 120.500 -0.533 0.000 2.598 88 R HA 0.308 4.649 4.340 0.001 0.000 0.279 88 R C 0.235 176.273 176.300 -0.436 0.000 0.984 88 R CA -0.339 55.416 56.100 -0.576 0.000 0.999 88 R CB 1.015 30.827 30.300 -0.813 0.000 1.114 88 R HN 0.009 nan 8.270 nan 0.000 0.493 89 D N 1.325 121.497 120.400 -0.379 0.000 2.271 89 D HA -0.238 4.402 4.640 0.001 0.000 0.207 89 D C 1.238 177.386 176.300 -0.254 0.000 0.983 89 D CA 1.507 55.341 54.000 -0.278 0.000 0.878 89 D CB 0.184 40.837 40.800 -0.246 0.000 0.920 89 D HN 0.747 nan 8.370 nan 0.000 0.479 90 R N -0.017 120.294 120.500 -0.316 0.000 1.804 90 R HA -0.330 4.010 4.340 0.001 0.000 0.082 90 R C 0.380 176.569 176.300 -0.186 0.000 0.945 90 R CA 2.043 57.988 56.100 -0.260 0.000 1.841 90 R CB -1.947 28.233 30.300 -0.200 0.000 0.352 90 R HN 0.314 nan 8.270 nan 0.000 0.703 91 N N 0.259 118.870 118.700 -0.148 0.000 3.115 91 N HA 0.135 4.875 4.740 0.001 0.000 0.305 91 N C 0.637 176.071 175.510 -0.126 0.000 1.305 91 N CA 0.069 53.050 53.050 -0.114 0.000 1.154 91 N CB 0.220 38.651 38.487 -0.092 0.000 1.454 91 N HN 0.265 nan 8.380 nan 0.000 0.551 92 V N 1.320 121.143 119.914 -0.151 0.000 2.190 92 V HA -0.238 3.883 4.120 0.001 0.000 0.151 92 V C 1.882 177.904 176.094 -0.119 0.000 0.855 92 V CA 1.186 63.392 62.300 -0.156 0.000 1.290 92 V CB -0.458 31.251 31.823 -0.191 0.000 0.772 92 V HN 0.686 nan 8.190 nan 0.000 0.437 93 D N 1.734 122.068 120.400 -0.109 0.000 2.851 93 D HA -0.387 4.254 4.640 0.001 0.000 0.551 93 D C 1.001 177.253 176.300 -0.080 0.000 0.649 93 D CA 2.267 56.217 54.000 -0.083 0.000 1.555 93 D CB -1.611 39.151 40.800 -0.063 0.000 0.307 93 D HN 1.018 nan 8.370 nan 0.000 0.315 94 A N 1.937 124.714 122.820 -0.072 0.000 2.500 94 A HA 0.473 4.793 4.320 0.001 0.000 0.285 94 A C 0.122 177.660 177.584 -0.077 0.000 1.183 94 A CA 0.140 52.137 52.037 -0.067 0.000 0.851 94 A CB -0.069 18.897 19.000 -0.058 0.000 1.091 94 A HN 0.429 nan 8.150 nan 0.000 0.521 95 V N 1.531 121.398 119.914 -0.080 0.000 3.087 95 V HA 0.599 4.719 4.120 0.001 0.000 0.306 95 V C 0.601 176.646 176.094 -0.083 0.000 1.187 95 V CA -0.629 61.618 62.300 -0.087 0.000 0.999 95 V CB 1.774 33.534 31.823 -0.105 0.000 1.049 95 V HN 1.223 nan 8.190 nan 0.000 0.431 96 A N 4.463 127.235 122.820 -0.080 0.000 2.519 96 A HA 0.160 4.480 4.320 0.001 0.000 0.275 96 A C -0.736 176.797 177.584 -0.085 0.000 1.082 96 A CA 0.002 51.995 52.037 -0.075 0.000 0.841 96 A CB -0.471 18.487 19.000 -0.071 0.000 0.984 96 A HN 0.736 nan 8.150 nan 0.000 0.531 97 P HA -0.192 nan 4.420 nan 0.000 0.227 97 P C 1.095 178.339 177.300 -0.094 0.000 1.145 97 P CA 1.100 64.148 63.100 -0.086 0.000 0.769 97 P CB 0.140 31.798 31.700 -0.069 0.000 0.769 98 R N -0.024 120.425 120.500 -0.084 0.000 2.128 98 R HA 0.017 4.358 4.340 0.001 0.000 0.211 98 R C 2.296 178.536 176.300 -0.101 0.000 1.067 98 R CA 0.293 56.344 56.100 -0.081 0.000 1.010 98 R CB -0.141 30.123 30.300 -0.059 0.000 0.922 98 R HN -0.118 nan 8.270 nan 0.000 0.457 99 E N 1.081 121.221 120.200 -0.100 0.000 2.110 99 E HA -0.226 4.124 4.350 0.001 0.000 0.193 99 E C 1.449 177.954 176.600 -0.158 0.000 0.988 99 E CA 1.173 57.509 56.400 -0.107 0.000 0.804 99 E CB 0.077 29.720 29.700 -0.096 0.000 0.745 99 E HN 0.419 nan 8.360 nan 0.000 0.458 100 E N 0.349 120.430 120.200 -0.197 0.000 2.002 100 E HA -0.164 4.187 4.350 0.001 0.000 0.205 100 E C 1.236 177.464 176.600 -0.621 0.000 1.020 100 E CA 0.545 56.754 56.400 -0.319 0.000 0.856 100 E CB -0.140 29.406 29.700 -0.256 0.000 0.788 100 E HN 0.062 nan 8.360 nan 0.000 0.477 101 L N 1.356 122.257 121.223 -0.536 0.000 3.168 101 L HA -0.038 4.303 4.340 0.001 0.000 0.253 101 L C 0.846 177.574 176.870 -0.236 0.000 1.384 101 L CA 1.080 55.639 54.840 -0.469 0.000 1.131 101 L CB -0.689 41.235 42.059 -0.225 0.000 1.552 101 L HN 0.239 nan 8.230 nan 0.000 0.431 102 R N -0.666 119.702 120.500 -0.219 0.000 2.771 102 R HA 0.146 4.487 4.340 0.001 0.000 0.177 102 R C 1.406 177.705 176.300 -0.001 0.000 0.937 102 R CA 0.290 56.347 56.100 -0.072 0.000 1.536 102 R CB -0.014 30.247 30.300 -0.065 0.000 1.696 102 R HN 0.229 nan 8.270 nan 0.000 0.550 103 R N -0.333 120.155 120.500 -0.020 0.000 2.313 103 R HA 0.192 4.532 4.340 0.001 0.000 0.199 103 R C 0.897 177.406 176.300 0.348 0.000 0.958 103 R CA 1.007 57.188 56.100 0.135 0.000 1.047 103 R CB -0.014 30.307 30.300 0.035 0.000 0.955 103 R HN 0.496 nan 8.270 nan 0.000 0.481 104 H N -0.849 118.269 119.070 0.079 0.000 2.406 104 H HA 0.051 4.607 4.556 0.001 0.000 0.304 104 H C 2.102 177.472 175.328 0.071 0.000 1.042 104 H CA 0.343 56.442 56.048 0.086 0.000 1.360 104 H CB 0.369 30.163 29.762 0.054 0.000 1.448 104 H HN -0.122 nan 8.280 nan 0.000 0.553 105 V N 1.398 121.427 119.914 0.192 0.000 2.357 105 V HA -0.304 3.816 4.120 0.001 0.000 0.257 105 V C 2.294 178.458 176.094 0.117 0.000 1.082 105 V CA 1.817 64.190 62.300 0.122 0.000 1.078 105 V CB -0.638 31.232 31.823 0.078 0.000 0.663 105 V HN 0.233 nan 8.190 nan 0.000 0.455 106 V N -1.063 118.922 119.914 0.118 0.000 2.300 106 V HA -0.108 4.012 4.120 0.001 0.000 0.241 106 V C 2.227 178.251 176.094 -0.117 0.000 1.034 106 V CA 1.453 63.774 62.300 0.035 0.000 1.021 106 V CB -0.585 31.278 31.823 0.067 0.000 0.662 106 V HN 0.449 nan 8.190 nan 0.000 0.458 107 L N 1.088 122.242 121.223 -0.115 0.000 1.976 107 L HA -0.185 4.155 4.340 0.001 0.000 0.223 107 L C 2.127 179.001 176.870 0.005 0.000 1.081 107 L CA 2.388 57.131 54.840 -0.161 0.000 0.784 107 L CB -0.662 41.476 42.059 0.132 0.000 0.896 107 L HN 0.268 nan 8.230 nan 0.000 0.438 108 V N 0.496 120.462 119.914 0.086 0.000 3.519 108 V HA -0.135 3.985 4.120 0.001 0.000 0.272 108 V C 2.163 178.328 176.094 0.119 0.000 1.238 108 V CA 1.172 63.536 62.300 0.105 0.000 1.194 108 V CB -0.803 31.088 31.823 0.113 0.000 0.923 108 V HN 0.532 nan 8.190 nan 0.000 0.517 109 E N -1.311 118.972 120.200 0.138 0.000 2.288 109 E HA -0.061 4.289 4.350 0.001 0.000 0.200 109 E C 1.790 178.539 176.600 0.249 0.000 0.880 109 E CA 0.153 56.658 56.400 0.174 0.000 0.971 109 E CB 0.072 29.883 29.700 0.185 0.000 0.954 109 E HN 0.553 nan 8.360 nan 0.000 0.489 110 W N 1.589 122.861 121.300 -0.046 0.000 2.332 110 W HA -0.120 4.540 4.660 0.001 0.000 0.321 110 W C 2.099 178.662 176.519 0.073 0.000 1.219 110 W CA 1.021 58.362 57.345 -0.007 0.000 1.277 110 W CB -0.778 28.635 29.460 -0.079 0.000 1.161 110 W HN 0.117 nan 8.180 nan 0.000 0.476 111 L N -0.070 121.326 121.223 0.288 0.000 2.651 111 L HA -0.176 4.164 4.340 0.001 0.000 0.236 111 L C 1.766 178.783 176.870 0.246 0.000 1.173 111 L CA 0.599 55.556 54.840 0.196 0.000 0.843 111 L CB -1.144 40.950 42.059 0.060 0.000 0.964 111 L HN -0.162 nan 8.230 nan 0.000 0.454 112 V N -2.224 117.804 119.914 0.190 0.000 3.125 112 V HA -0.041 4.080 4.120 0.001 0.000 0.249 112 V C 2.064 178.220 176.094 0.103 0.000 1.113 112 V CA 0.777 63.158 62.300 0.135 0.000 1.106 112 V CB 0.563 32.445 31.823 0.098 0.000 0.768 112 V HN 0.227 nan 8.190 nan 0.000 0.468 113 V N -0.410 119.556 119.914 0.086 0.000 2.379 113 V HA -0.213 3.907 4.120 0.001 0.000 0.243 113 V C 2.253 178.374 176.094 0.045 0.000 1.035 113 V CA 2.022 64.325 62.300 0.005 0.000 1.035 113 V CB -0.960 30.791 31.823 -0.119 0.000 0.673 113 V HN 0.633 nan 8.190 nan 0.000 0.457 114 Y N 1.968 122.258 120.300 -0.016 0.000 2.181 114 Y HA -0.277 4.273 4.550 0.001 0.000 0.284 114 Y C 2.167 178.060 175.900 -0.011 0.000 1.179 114 Y CA 1.552 59.678 58.100 0.044 0.000 1.179 114 Y CB -0.523 38.018 38.460 0.136 0.000 0.973 114 Y HN 0.177 nan 8.280 nan 0.000 0.519 115 A N 0.761 123.693 122.820 0.187 0.000 2.125 115 A HA -0.242 4.078 4.320 0.001 0.000 0.199 115 A C 2.362 179.892 177.584 -0.089 0.000 1.193 115 A CA 2.864 54.939 52.037 0.064 0.000 0.747 115 A CB -1.700 17.369 19.000 0.115 0.000 0.853 115 A HN 0.785 nan 8.150 nan 0.000 0.513 116 V N -1.398 118.511 119.914 -0.009 0.000 2.311 116 V HA -0.363 3.758 4.120 0.001 0.000 0.259 116 V C 2.638 178.792 176.094 0.100 0.000 1.086 116 V CA 2.958 65.282 62.300 0.040 0.000 1.078 116 V CB -2.236 29.626 31.823 0.065 0.000 0.668 116 V HN 1.000 nan 8.190 nan 0.000 0.452 117 A N 0.977 123.765 122.820 -0.054 0.000 1.915 117 A HA -0.245 4.075 4.320 0.001 0.000 0.220 117 A C 2.223 179.427 177.584 -0.633 0.000 1.198 117 A CA 2.836 54.752 52.037 -0.202 0.000 0.647 117 A CB -0.769 18.045 19.000 -0.311 0.000 0.825 117 A HN 0.644 nan 8.150 nan 0.000 0.456 118 I N -2.235 117.724 120.570 -1.020 0.000 2.099 118 I HA -0.312 3.859 4.170 0.001 0.000 0.239 118 I C 2.424 178.303 176.117 -0.397 0.000 1.066 118 I CA 2.097 62.753 61.300 -1.074 0.000 1.324 118 I CB -0.758 36.852 38.000 -0.649 0.000 1.037 118 I HN 0.587 nan 8.210 nan 0.000 0.401 119 Y N 0.990 121.107 120.300 -0.306 0.000 2.205 119 Y HA -0.351 4.199 4.550 0.001 0.000 0.277 119 Y C 2.053 177.802 175.900 -0.253 0.000 1.251 119 Y CA 1.850 59.793 58.100 -0.261 0.000 1.154 119 Y CB -0.790 37.476 38.460 -0.323 0.000 0.949 119 Y HN 0.157 nan 8.280 nan 0.000 0.524 120 W N -0.280 120.915 121.300 -0.176 0.000 2.407 120 W HA 0.085 4.745 4.660 0.001 0.000 0.305 120 W C 2.643 179.122 176.519 -0.065 0.000 1.196 120 W CA 1.451 58.661 57.345 -0.225 0.000 1.311 120 W CB -0.966 28.113 29.460 -0.635 0.000 1.135 120 W HN 0.126 nan 8.180 nan 0.000 0.514 121 G N -0.814 108.088 108.800 0.169 0.000 3.210 121 G HA2 0.298 4.258 3.960 0.001 0.000 0.220 121 G HA3 0.298 4.258 3.960 0.001 0.000 0.220 121 G C 0.906 175.889 174.900 0.137 0.000 1.200 121 G CA 0.641 45.929 45.100 0.312 0.000 0.834 121 G HN 0.263 nan 8.290 nan 0.000 0.524 122 A N -0.836 121.964 122.820 -0.032 0.000 1.757 122 A HA 0.445 4.766 4.320 0.001 0.000 0.205 122 A C 1.600 179.082 177.584 -0.170 0.000 1.791 122 A CA 0.995 52.981 52.037 -0.085 0.000 1.282 122 A CB 0.013 18.923 19.000 -0.150 0.000 1.297 122 A HN 0.243 nan 8.150 nan 0.000 0.422 123 S N -1.503 113.947 115.700 -0.416 0.000 2.593 123 S HA 0.498 4.969 4.470 0.001 0.000 0.236 123 S C 0.329 174.640 174.600 -0.481 0.000 0.991 123 S CA -0.167 57.727 58.200 -0.509 0.000 0.963 123 S CB -0.255 62.523 63.200 -0.704 0.000 0.865 123 S HN 0.382 nan 8.310 nan 0.000 0.488 124 F N 0.048 119.694 119.950 -0.507 0.000 2.007 124 F HA 0.444 4.971 4.527 0.001 0.000 0.214 124 F C 0.260 175.928 175.800 -0.220 0.000 1.245 124 F CA -0.490 57.285 58.000 -0.374 0.000 1.293 124 F CB -0.216 38.614 39.000 -0.284 0.000 1.849 124 F HN 0.092 nan 8.300 nan 0.000 0.222 125 F N 0.849 120.878 119.950 0.132 0.000 2.754 125 F HA -0.007 4.521 4.527 0.001 0.000 0.298 125 F C 1.836 177.653 175.800 0.028 0.000 1.234 125 F CA 0.920 58.962 58.000 0.071 0.000 1.460 125 F CB -1.303 37.808 39.000 0.185 0.000 1.120 125 F HN 0.024 nan 8.300 nan 0.000 0.592 126 T N -1.806 112.817 114.554 0.115 0.000 3.042 126 T HA -0.032 4.318 4.350 0.001 0.000 0.245 126 T C 1.791 176.463 174.700 -0.047 0.000 1.029 126 T CA 0.488 62.647 62.100 0.099 0.000 1.120 126 T CB 0.230 69.191 68.868 0.156 0.000 0.917 126 T HN 0.312 nan 8.240 nan 0.000 0.467 127 E N 0.570 120.683 120.200 -0.145 0.000 2.473 127 E HA 0.092 4.443 4.350 0.001 0.000 0.204 127 E C 1.974 178.415 176.600 -0.265 0.000 0.994 127 E CA -0.047 56.241 56.400 -0.186 0.000 0.945 127 E CB 0.260 29.843 29.700 -0.194 0.000 0.990 127 E HN 0.400 nan 8.360 nan 0.000 0.493 128 Q N 0.791 120.370 119.800 -0.369 0.000 2.230 128 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 128 Q C 1.188 177.022 176.000 -0.278 0.000 0.963 128 Q CA 1.518 57.058 55.803 -0.439 0.000 0.866 128 Q CB 0.058 28.377 28.738 -0.698 0.000 0.931 128 Q HN 0.083 nan 8.270 nan 0.000 0.452 129 D N -0.883 119.368 120.400 -0.247 0.000 2.378 129 D HA -0.022 4.618 4.640 0.001 0.000 0.227 129 D C 1.310 177.363 176.300 -0.412 0.000 1.012 129 D CA 0.970 54.793 54.000 -0.296 0.000 0.905 129 D CB -0.089 40.492 40.800 -0.364 0.000 0.895 129 D HN 0.413 nan 8.370 nan 0.000 0.532 130 G N -1.593 107.069 108.800 -0.231 0.000 2.796 130 G HA2 -0.083 3.877 3.960 0.001 0.000 0.210 130 G HA3 -0.083 3.877 3.960 0.001 0.000 0.210 130 G C 1.438 176.312 174.900 -0.043 0.000 1.146 130 G CA 0.543 45.574 45.100 -0.116 0.000 0.779 130 G HN 0.298 nan 8.290 nan 0.000 0.535 131 T N -1.596 112.924 114.554 -0.057 0.000 3.044 131 T HA 0.005 4.355 4.350 0.001 0.000 0.255 131 T C 1.638 176.399 174.700 0.102 0.000 1.073 131 T CA 0.361 62.455 62.100 -0.009 0.000 1.125 131 T CB -0.263 68.564 68.868 -0.067 0.000 0.908 131 T HN 0.458 nan 8.240 nan 0.000 0.480 132 W N 0.717 121.909 121.300 -0.181 0.000 2.381 132 W HA -0.144 4.516 4.660 0.001 0.000 0.301 132 W C 2.127 178.622 176.519 -0.040 0.000 1.205 132 W CA 0.801 58.065 57.345 -0.134 0.000 1.285 132 W CB -0.173 29.182 29.460 -0.175 0.000 1.133 132 W HN 0.372 nan 8.180 nan 0.000 0.521 133 H N -0.085 118.961 119.070 -0.040 0.000 2.353 133 H HA -0.171 4.385 4.556 0.001 0.000 0.298 133 H C 1.495 176.730 175.328 -0.154 0.000 1.103 133 H CA 1.446 57.414 56.048 -0.134 0.000 1.293 133 H CB -0.551 29.151 29.762 -0.100 0.000 1.372 133 H HN 0.008 nan 8.280 nan 0.000 0.501 134 M N 1.412 121.033 119.600 0.035 0.000 3.376 134 M HA 0.071 4.551 4.480 0.001 0.000 0.218 134 M C 0.921 177.187 176.300 -0.057 0.000 1.295 134 M CA 0.169 55.458 55.300 -0.018 0.000 1.386 134 M CB -1.054 31.547 32.600 0.002 0.000 1.205 134 M HN 0.405 nan 8.290 nan 0.000 0.496 135 T N -4.003 110.455 114.554 -0.159 0.000 3.471 135 T HA 0.264 4.614 4.350 0.001 0.000 0.165 135 T C 0.455 174.995 174.700 -0.267 0.000 0.879 135 T CA -0.209 61.769 62.100 -0.202 0.000 0.931 135 T CB 0.446 69.121 68.868 -0.322 0.000 1.172 135 T HN 0.003 nan 8.240 nan 0.000 0.290 136 V N 2.871 122.486 119.914 -0.499 0.000 2.732 136 V HA 0.408 4.529 4.120 0.001 0.000 0.297 136 V C 0.680 176.644 176.094 -0.216 0.000 1.060 136 V CA -0.504 61.582 62.300 -0.357 0.000 1.038 136 V CB 1.007 32.547 31.823 -0.471 0.000 1.003 136 V HN 0.494 nan 8.190 nan 0.000 0.481 137 I N 5.177 125.676 120.570 -0.117 0.000 2.528 137 I HA 0.168 4.339 4.170 0.001 0.000 0.276 137 I C 0.600 176.699 176.117 -0.031 0.000 1.056 137 I CA -0.106 61.156 61.300 -0.064 0.000 1.858 137 I CB -0.911 37.066 38.000 -0.039 0.000 1.448 137 I HN 0.572 nan 8.210 nan 0.000 0.776 138 R N 1.842 122.318 120.500 -0.040 0.000 2.849 138 R HA -0.236 4.105 4.340 0.001 0.000 0.171 138 R C 0.347 176.696 176.300 0.082 0.000 1.246 138 R CA 0.447 56.571 56.100 0.041 0.000 1.112 138 R CB -0.227 30.123 30.300 0.083 0.000 2.877 138 R HN 0.497 nan 8.270 nan 0.000 0.254 139 D N 1.067 121.542 120.400 0.125 0.000 2.306 139 D HA 0.114 4.755 4.640 0.001 0.000 0.239 139 D C 0.367 176.763 176.300 0.161 0.000 1.105 139 D CA 1.347 55.424 54.000 0.128 0.000 0.950 139 D CB 0.428 41.279 40.800 0.086 0.000 1.036 139 D HN 0.598 nan 8.370 nan 0.000 0.428 140 T N -0.550 114.143 114.554 0.231 0.000 2.742 140 T HA 0.264 4.614 4.350 0.001 0.000 0.282 140 T C -0.356 174.534 174.700 0.317 0.000 1.025 140 T CA -0.695 61.589 62.100 0.306 0.000 1.020 140 T CB 1.183 70.290 68.868 0.399 0.000 1.317 140 T HN -0.025 nan 8.240 nan 0.000 0.538 141 D N 0.171 120.702 120.400 0.218 0.000 2.332 141 D HA 0.080 4.721 4.640 0.001 0.000 0.244 141 D C -0.206 175.794 176.300 -0.501 0.000 1.136 141 D CA 0.594 54.326 54.000 -0.446 0.000 0.884 141 D CB -0.142 40.396 40.800 -0.437 0.000 0.906 141 D HN 0.375 nan 8.370 nan 0.000 0.520 142 F N 0.888 120.922 119.950 0.140 0.000 2.855 142 F HA 0.079 4.606 4.527 0.001 0.000 0.317 142 F C 1.438 177.562 175.800 0.540 0.000 1.169 142 F CA -0.629 57.559 58.000 0.313 0.000 1.299 142 F CB 0.266 39.447 39.000 0.301 0.000 0.962 142 F HN -0.235 nan 8.300 nan 0.000 0.506 143 T N -2.086 112.874 114.554 0.677 0.000 2.771 143 T HA 0.215 4.566 4.350 0.001 0.000 0.290 143 T C -1.457 173.691 174.700 0.746 0.000 1.005 143 T CA -1.520 61.083 62.100 0.838 0.000 0.944 143 T CB 0.979 70.430 68.868 0.972 0.000 1.147 143 T HN -0.154 nan 8.240 nan 0.000 0.534 144 P HA -0.151 nan 4.420 nan 0.000 0.208 144 P C 1.902 179.385 177.300 0.304 0.000 1.195 144 P CA 1.495 64.920 63.100 0.542 0.000 0.927 144 P CB -0.483 31.193 31.700 -0.040 0.000 0.778 145 S N -1.421 114.239 115.700 -0.066 0.000 2.387 145 S HA -0.255 4.215 4.470 0.001 0.000 0.230 145 S C 2.074 176.799 174.600 0.209 0.000 1.035 145 S CA 1.407 59.642 58.200 0.058 0.000 1.014 145 S CB -1.329 61.783 63.200 -0.147 0.000 0.836 145 S HN 0.258 nan 8.310 nan 0.000 0.466 146 H N -0.880 118.279 119.070 0.148 0.000 2.489 146 H HA 0.030 4.586 4.556 0.001 0.000 0.293 146 H C 1.958 177.373 175.328 0.144 0.000 1.066 146 H CA 1.112 57.206 56.048 0.077 0.000 1.305 146 H CB 0.107 29.942 29.762 0.122 0.000 1.386 146 H HN 0.315 nan 8.280 nan 0.000 0.551 147 I N 0.645 121.436 120.570 0.368 0.000 2.703 147 I HA -0.097 4.074 4.170 0.001 0.000 0.259 147 I C 1.259 177.515 176.117 0.231 0.000 1.151 147 I CA 1.066 62.550 61.300 0.306 0.000 1.470 147 I CB -0.054 38.086 38.000 0.233 0.000 1.112 147 I HN 0.255 nan 8.210 nan 0.000 0.437 148 I N -0.127 120.583 120.570 0.234 0.000 3.810 148 I HA 0.012 4.182 4.170 0.001 0.000 0.322 148 I C 1.682 177.895 176.117 0.160 0.000 1.288 148 I CA 0.178 61.559 61.300 0.135 0.000 1.143 148 I CB -0.017 38.044 38.000 0.101 0.000 1.012 148 I HN 0.250 nan 8.210 nan 0.000 0.423 149 E N 1.381 121.705 120.200 0.207 0.000 2.694 149 E HA 0.066 4.416 4.350 0.001 0.000 0.224 149 E C 1.749 178.335 176.600 -0.022 0.000 1.068 149 E CA -0.211 56.284 56.400 0.157 0.000 1.043 149 E CB -0.296 29.494 29.700 0.150 0.000 2.367 149 E HN 0.200 nan 8.360 nan 0.000 0.565 150 F N -0.000 119.744 119.950 -0.342 0.000 2.214 150 F HA -0.284 4.243 4.527 0.001 0.000 0.302 150 F C 1.679 177.015 175.800 -0.773 0.000 1.063 150 F CA 1.262 58.880 58.000 -0.637 0.000 1.319 150 F CB 0.126 38.731 39.000 -0.658 0.000 1.046 150 F HN 0.293 nan 8.300 nan 0.000 0.505 151 Y N -3.078 117.232 120.300 0.016 0.000 2.607 151 Y HA 0.092 4.643 4.550 0.001 0.000 0.276 151 Y C 1.934 177.811 175.900 -0.039 0.000 1.117 151 Y CA 0.024 58.091 58.100 -0.056 0.000 1.273 151 Y CB -0.251 38.159 38.460 -0.083 0.000 1.282 151 Y HN -0.155 nan 8.280 nan 0.000 0.514 152 M N -1.249 118.426 119.600 0.125 0.000 2.119 152 M HA -0.064 4.416 4.480 0.001 0.000 0.205 152 M C 2.360 178.738 176.300 0.130 0.000 1.285 152 M CA 0.994 56.343 55.300 0.082 0.000 1.160 152 M CB -0.781 31.843 32.600 0.040 0.000 1.039 152 M HN 0.122 nan 8.290 nan 0.000 0.439 153 S N -0.139 115.680 115.700 0.198 0.000 2.444 153 S HA -0.274 4.197 4.470 0.001 0.000 0.274 153 S C 1.768 176.674 174.600 0.510 0.000 1.130 153 S CA 2.211 60.652 58.200 0.402 0.000 1.243 153 S CB -0.749 62.707 63.200 0.428 0.000 1.166 153 S HN 0.401 nan 8.310 nan 0.000 0.439 154 Y N 1.213 121.596 120.300 0.139 0.000 2.036 154 Y HA -0.096 4.454 4.550 0.001 0.000 0.273 154 Y C -0.081 175.706 175.900 -0.188 0.000 1.135 154 Y CA 1.073 59.159 58.100 -0.023 0.000 1.106 154 Y CB -1.610 36.804 38.460 -0.075 0.000 0.976 154 Y HN 0.348 nan 8.280 nan 0.000 0.483 155 P HA -0.222 nan 4.420 nan 0.000 0.216 155 P C 1.371 178.628 177.300 -0.072 0.000 1.150 155 P CA 1.693 64.759 63.100 -0.055 0.000 0.843 155 P CB -0.159 31.524 31.700 -0.029 0.000 0.787 156 I N -1.790 118.782 120.570 0.003 0.000 2.181 156 I HA -0.293 3.877 4.170 0.001 0.000 0.247 156 I C 2.021 178.121 176.117 -0.028 0.000 1.081 156 I CA 1.978 63.255 61.300 -0.039 0.000 1.340 156 I CB -0.409 37.605 38.000 0.023 0.000 1.036 156 I HN 0.131 nan 8.210 nan 0.000 0.417 157 Y N -2.573 117.685 120.300 -0.071 0.000 2.500 157 Y HA 0.331 4.881 4.550 0.001 0.000 0.246 157 Y C 1.970 177.848 175.900 -0.036 0.000 1.146 157 Y CA 0.182 58.229 58.100 -0.088 0.000 1.230 157 Y CB -0.619 37.789 38.460 -0.086 0.000 1.214 157 Y HN -0.104 nan 8.280 nan 0.000 0.526 158 S N 1.585 116.974 115.700 -0.519 0.000 2.402 158 S HA -0.217 4.254 4.470 0.001 0.000 0.233 158 S C 1.716 176.211 174.600 -0.174 0.000 1.030 158 S CA 2.327 60.266 58.200 -0.435 0.000 1.003 158 S CB -0.625 62.404 63.200 -0.285 0.000 0.813 158 S HN 0.594 nan 8.310 nan 0.000 0.477 159 I N 0.769 121.280 120.570 -0.097 0.000 2.113 159 I HA -0.227 3.944 4.170 0.001 0.000 0.238 159 I C 2.697 178.868 176.117 0.090 0.000 1.070 159 I CA 1.483 62.777 61.300 -0.010 0.000 1.332 159 I CB -0.805 37.191 38.000 -0.007 0.000 1.044 159 I HN 0.276 nan 8.210 nan 0.000 0.402 160 M N 1.151 120.805 119.600 0.091 0.000 2.513 160 M HA -0.389 4.092 4.480 0.001 0.000 0.256 160 M C 2.651 179.162 176.300 0.352 0.000 1.061 160 M CA 2.713 58.105 55.300 0.154 0.000 1.065 160 M CB -0.894 31.844 32.600 0.230 0.000 1.279 160 M HN 0.530 nan 8.290 nan 0.000 0.453 161 A N 0.239 123.290 122.820 0.385 0.000 1.842 161 A HA -0.193 4.128 4.320 0.001 0.000 0.217 161 A C 1.989 179.685 177.584 0.186 0.000 1.206 161 A CA 2.897 55.106 52.037 0.286 0.000 0.630 161 A CB -1.585 17.554 19.000 0.232 0.000 0.839 161 A HN 0.588 nan 8.150 nan 0.000 0.447 162 V N -2.011 117.938 119.914 0.058 0.000 3.061 162 V HA -0.083 4.037 4.120 0.001 0.000 0.269 162 V C 1.741 177.986 176.094 0.253 0.000 1.154 162 V CA 2.227 64.516 62.300 -0.018 0.000 1.168 162 V CB -1.548 30.176 31.823 -0.165 0.000 0.758 162 V HN 0.574 nan 8.190 nan 0.000 0.530 163 G N -0.566 108.532 108.800 0.496 0.000 2.742 163 G HA2 0.310 4.271 3.960 0.001 0.000 0.204 163 G HA3 0.310 4.271 3.960 0.001 0.000 0.204 163 G C 1.369 176.605 174.900 0.559 0.000 1.126 163 G CA 0.310 45.860 45.100 0.751 0.000 0.829 163 G HN 0.873 nan 8.290 nan 0.000 0.574 164 A N 0.002 123.280 122.820 0.763 0.000 2.215 164 A HA 0.429 4.750 4.320 0.001 0.000 0.208 164 A C 1.194 178.954 177.584 0.294 0.000 1.296 164 A CA 1.010 53.333 52.037 0.476 0.000 0.918 164 A CB -0.819 18.551 19.000 0.617 0.000 0.806 164 A HN 0.844 nan 8.150 nan 0.000 0.490 165 F N -4.925 115.103 119.950 0.130 0.000 2.637 165 F HA 0.258 4.786 4.527 0.001 0.000 0.342 165 F C 1.039 176.960 175.800 0.202 0.000 0.822 165 F CA -0.097 57.944 58.000 0.068 0.000 1.046 165 F CB 0.053 39.051 39.000 -0.004 0.000 0.921 165 F HN 0.014 nan 8.300 nan 0.000 0.649 166 F N 1.174 121.267 119.950 0.238 0.000 2.234 166 F HA -0.055 4.473 4.527 0.001 0.000 0.299 166 F C 2.327 178.083 175.800 -0.075 0.000 1.087 166 F CA 1.624 59.640 58.000 0.027 0.000 1.340 166 F CB -0.809 38.368 39.000 0.296 0.000 1.031 166 F HN 0.320 nan 8.300 nan 0.000 0.500 167 Y N 0.389 120.615 120.300 -0.123 0.000 2.130 167 Y HA 0.010 4.560 4.550 0.001 0.000 0.287 167 Y C 2.324 178.055 175.900 -0.282 0.000 1.124 167 Y CA 1.583 59.467 58.100 -0.361 0.000 1.118 167 Y CB -1.082 36.953 38.460 -0.708 0.000 0.994 167 Y HN -0.069 nan 8.280 nan 0.000 0.497 168 A N 0.872 123.824 122.820 0.219 0.000 2.076 168 A HA -0.188 4.132 4.320 0.001 0.000 0.220 168 A C 2.266 179.939 177.584 0.148 0.000 1.160 168 A CA 1.866 54.054 52.037 0.252 0.000 0.653 168 A CB -0.711 18.506 19.000 0.362 0.000 0.801 168 A HN 0.465 nan 8.150 nan 0.000 0.455 169 K N 0.100 120.427 120.400 -0.121 0.000 2.211 169 K HA -0.035 4.286 4.320 0.001 0.000 0.201 169 K C -0.141 176.322 176.600 -0.227 0.000 1.052 169 K CA 1.527 57.726 56.287 -0.147 0.000 0.973 169 K CB 0.013 32.289 32.500 -0.373 0.000 0.766 169 K HN 0.469 nan 8.250 nan 0.000 0.466 170 T N -0.885 113.449 114.554 -0.366 0.000 3.331 170 T HA 0.530 4.881 4.350 0.001 0.000 0.381 170 T C 0.074 174.437 174.700 -0.562 0.000 1.656 170 T CA -0.760 61.045 62.100 -0.491 0.000 1.453 170 T CB 0.784 69.235 68.868 -0.695 0.000 1.066 170 T HN 0.168 nan 8.240 nan 0.000 0.655 171 R N 0.458 120.668 120.500 -0.483 0.000 2.496 171 R HA 0.139 4.480 4.340 0.001 0.000 0.034 171 R C -0.938 175.147 176.300 -0.357 0.000 0.510 171 R CA -0.030 55.751 56.100 -0.533 0.000 0.906 171 R CB -0.207 29.516 30.300 -0.962 0.000 0.836 171 R HN 0.530 nan 8.270 nan 0.000 0.579 172 I N 1.229 121.641 120.570 -0.263 0.000 2.752 172 I HA 0.287 4.458 4.170 0.001 0.000 0.295 172 I C -1.739 174.264 176.117 -0.190 0.000 1.219 172 I CA -2.211 58.982 61.300 -0.179 0.000 1.030 172 I CB 2.716 40.607 38.000 -0.181 0.000 1.259 172 I HN -0.208 nan 8.210 nan 0.000 0.423 173 P HA -0.233 nan 4.420 nan 0.000 0.202 173 P C 1.685 178.939 177.300 -0.077 0.000 1.171 173 P CA 1.406 64.439 63.100 -0.112 0.000 0.925 173 P CB 0.076 31.723 31.700 -0.089 0.000 0.760 174 Y N 0.536 120.658 120.300 -0.298 0.000 2.150 174 Y HA -0.251 4.299 4.550 0.001 0.000 0.264 174 Y C 1.306 177.173 175.900 -0.055 0.000 1.278 174 Y CA 0.932 58.879 58.100 -0.255 0.000 1.089 174 Y CB -0.905 37.289 38.460 -0.443 0.000 0.903 174 Y HN -0.181 nan 8.280 nan 0.000 0.513 175 F N 1.377 121.305 119.950 -0.038 0.000 2.685 175 F HA 0.345 4.873 4.527 0.001 0.000 0.349 175 F C 0.490 176.202 175.800 -0.147 0.000 1.294 175 F CA -0.396 57.492 58.000 -0.187 0.000 1.201 175 F CB -0.407 38.478 39.000 -0.192 0.000 1.615 175 F HN 0.087 nan 8.300 nan 0.000 0.674 176 A N 0.000 122.852 122.820 0.053 0.000 2.254 176 A HA 0.000 4.320 4.320 0.001 0.000 0.244 176 A CA 0.000 52.047 52.037 0.017 0.000 0.836 176 A CB 0.000 19.007 19.000 0.011 0.000 0.831 176 A HN 0.000 nan 8.150 nan 0.000 0.486